benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate

C15H21NO5S — CID 59142667

IUPACbenzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H21NO5S/c1-22(18,19)21-14-8-5-10-16(11-9-14)15(17)20-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m1/s1
InChIKeyKBOWPUQOGBQHLN-CQSZACIVSA-N
MW327.40 g/mol
LogP2.15
Rot. Bonds4

About benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate

benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate (PubChem CID 59142667) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
PubChem CID59142667
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namebenzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H21NO5S/c1-22(18,19)21-14-8-5-10-16(11-9-14)15(17)20-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m1/s1
InChIKeyKBOWPUQOGBQHLN-CQSZACIVSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid
CID 159519892
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate?
The IUPAC name of benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate (CID 59142667) is benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate.
What is the SMILES notation for benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate?
The canonical SMILES for benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate is CS(=O)(=O)O[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate?
The InChIKey is KBOWPUQOGBQHLN-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-22(18,19)21-14-8-5-10-16(11-9-14)15(17)20-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-/m1/s1.
What are the key properties of benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate?
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate is sourced from PubChem (CID 59142667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).